2-chloro-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile

C13H12ClN3O — CID 103764561

IUPAC2-chloro-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile
SMILESCCc1cnc(CNc2ccc(C#N)c(Cl)c2)o1
InChIInChI=1S/C13H12ClN3O/c1-2-11-7-17-13(18-11)8-16-10-4-3-9(6-15)12(14)5-10/h3-5,7,16H,2,8H2,1H3
InChIKeyYBIMOQJGMFSVAJ-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.37
Rot. Bonds4

About 2-chloro-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile

2-chloro-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile (PubChem CID 103764561) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 2-chloro-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile
PubChem CID103764561
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name2-chloro-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile
SMILESCCc1cnc(CNc2ccc(C#N)c(Cl)c2)o1
InChIInChI=1S/C13H12ClN3O/c1-2-11-7-17-13(18-11)8-16-10-4-3-9(6-15)12(14)5-10/h3-5,7,16H,2,8H2,1H3
InChIKeyYBIMOQJGMFSVAJ-UHFFFAOYSA-N
XLogP3.37
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile
CID 114015314
2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile
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4-[(5-bromofuran-2-yl)methylamino]-2-chlorobenzonitrile
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2-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile
CID 64578988
3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 106371451
2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
CID 43348060
2-chloro-4-[(2,6-dimethylphenyl)methylamino]benzonitrile
CID 78997573
4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 106369393
4-chloro-2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-1,3-thiazole-5-carbonitrile
CID 106373504
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-methoxypyridin-4-amine
CID 114180523
2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile
CID 113341163
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-ethylsulfonylaniline
CID 103764564

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile (CID 103764561) is 2-chloro-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile is CCc1cnc(CNc2ccc(C#N)c(Cl)c2)o1.
What is the InChIKey of 2-chloro-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile?
The InChIKey is YBIMOQJGMFSVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-2-11-7-17-13(18-11)8-16-10-4-3-9(6-15)12(14)5-10/h3-5,7,16H,2,8H2,1H3.
What are the key properties of 2-chloro-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile?
2-chloro-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile has a molecular weight of 261.71 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 103764561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).